============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 5 1.000 37.632 83.451 21.874 -99.200 -91.000 TRP 20 1.040 57.331 73.659 7.719 -99.200 -91.000 TRP6 20 1.020 55.806 72.700 9.125 -99.200 -91.000 TYR 30 0.840 58.167 72.155 21.012 -99.200 -91.000 TRP 34 1.040 58.359 72.237 25.783 -99.200 -91.000 TRP6 34 1.020 59.999 73.881 25.686 -99.200 -91.000 TYR 35 0.840 57.543 72.188 34.778 -99.200 -91.000 PHE 37 1.000 57.364 83.223 32.727 -99.200 -91.000 TYR 44 0.840 38.977 77.895 23.113 -99.200 -91.000 TYR 55 0.840 53.995 69.610 23.698 -99.200 -91.000 PHE 57 1.000 58.499 64.104 16.719 -99.200 -91.000 PHE 62 1.000 55.996 67.307 19.056 -99.200 -91.000 TYR 71 0.840 40.981 79.192 35.459 -99.200 -91.000 TYR 83 0.840 46.902 67.462 14.149 -99.200 -91.000 PHE 87 1.000 42.643 71.728 5.669 -99.200 -91.000 HIS 91 0.900 49.689 76.851 10.473 -99.200 -91.000 TYR 96 0.840 45.870 69.995 24.752 -99.200 -91.000 PHE 100 1.000 34.985 71.890 15.880 -99.200 -91.000 TYR 111 0.840 64.118 73.105 18.900 -99.200 -91.000 TYR 114 0.840 63.813 80.984 24.525 -99.200 -91.000 TYR 118 0.840 50.655 85.182 16.804 -99.200 -91.000 TYR 123 0.840 37.839 84.491 13.558 -99.200 -91.000 PHE 125 1.000 31.016 90.163 7.658 -99.200 -91.000 TYR 127 0.840 34.571 91.704 14.139 -99.200 -91.000 HIS 128 0.900 42.724 90.161 15.432 -99.200 -91.000 PHE 131 1.000 42.819 82.447 21.787 -99.200 -91.000 PHE 133 1.000 49.178 79.023 24.851 -99.200 -91.000 PHE 135 1.000 53.960 75.509 26.178 -99.200 -91.000 TYR 145 0.840 66.914 81.295 28.987 -99.200 -91.000 PHE 153 1.000 54.775 86.204 22.216 -99.200 -91.000 PHE 163 1.000 52.639 86.853 26.447 -99.200 -91.000 TYR 174 0.840 55.489 71.338 39.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gkaA1 LYS 2 HA -0.05 -0.04 0.09 -0.75 4.32 3.57 1gkaA1 LYS 2 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 1gkaA1 LYS 2 HB3 -0.05 -0.00 -0.09 -0.04 1.79 1.61 1gkaA1 LYS 2 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 1gkaA1 LYS 2 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.40 1gkaA1 LYS 2 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1gkaA1 LYS 2 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1gkaA1 LYS 2 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1gkaA1 LYS 2 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1gkaA1 ILE 3 H -0.09 0.12 0.06 -0.55 8.25 7.79 1gkaA1 ILE 3 HA -0.15 0.03 0.46 -0.75 4.18 3.76 1gkaA1 ILE 3 HB -0.14 0.00 0.12 -0.04 1.89 1.84 1gkaA1 ILE 3 HG12 -0.14 -0.03 0.04 -0.04 1.49 1.31 1gkaA1 ILE 3 HG13 -0.12 -0.02 0.09 -0.04 1.21 1.12 1gkaA1 ILE 3 HG23 -0.25 0.04 -0.05 -0.04 0.93 0.63 1gkaA1 ILE 3 HD13 -0.25 -0.01 0.01 -0.04 0.88 0.59 1gkaA1 PRO 4 HA -0.23 0.05 0.32 -0.51 4.44 4.07 1gkaA1 PRO 4 HB2 -1.10 -0.05 0.05 -0.04 2.28 1.14 1gkaA1 PRO 4 HB3 -1.03 -0.05 0.12 -0.04 2.02 1.02 1gkaA1 PRO 4 HG2 -0.22 0.01 0.08 -0.04 2.03 1.85 1gkaA1 PRO 4 HG3 -0.17 0.08 0.09 -0.04 2.03 1.98 1gkaA1 PRO 4 HD2 -0.24 0.02 0.21 -0.04 3.68 3.62 1gkaA1 PRO 4 HD3 -0.14 0.31 0.32 -0.04 3.65 4.10 1gkaA1 ASN 5 H -0.17 0.09 0.17 -0.55 8.53 8.08 1gkaA1 ASN 5 HA -0.06 0.19 0.51 -0.75 4.76 4.65 1gkaA1 ASN 5 HB2 0.01 -0.06 0.15 -0.04 2.88 2.94 1gkaA1 ASN 5 HB3 0.04 0.02 0.01 -0.04 2.79 2.81 1gkaA1 ASN 5 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1gkaA1 ASN 5 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 1gkaA1 PHE 6 H -0.38 -0.00 -0.18 -0.55 8.34 7.22 1gkaA1 PHE 6 HA 0.01 0.17 0.56 -0.75 4.62 4.61 1gkaA1 PHE 6 HB2 -0.03 0.03 0.14 -0.04 3.15 3.25 1gkaA1 PHE 6 HB3 0.12 -0.00 0.06 -0.04 3.06 3.20 1gkaA1 PHE 6 HD2 0.16 0.00 -0.14 -0.04 7.28 7.27 1gkaA1 PHE 6 HE2 0.20 0.01 -0.04 -0.04 7.38 7.50 1gkaA1 PHE 6 HZ 0.35 0.02 -0.03 -0.04 7.32 7.61 1gkaA1 VAL 7 H -0.23 0.28 -0.57 -0.55 8.24 7.17 1gkaA1 VAL 7 HA 0.15 0.20 0.73 -0.75 4.13 4.46 1gkaA1 VAL 7 HB -0.21 0.18 0.09 -0.04 2.12 2.14 1gkaA1 VAL 7 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.62 1gkaA1 VAL 7 HG23 -0.25 -0.04 -0.08 -0.04 0.95 0.54 1gkaA1 VAL 8 H 0.22 0.64 0.35 -0.55 8.24 8.90 1gkaA1 VAL 8 HA 0.23 0.15 0.84 -0.75 4.13 4.60 1gkaA1 VAL 8 HB 0.09 0.03 0.02 -0.04 2.12 2.21 1gkaA1 VAL 8 HG13 0.13 0.04 -0.13 -0.04 0.97 0.96 1gkaA1 VAL 8 HG23 0.08 -0.05 -0.33 -0.04 0.95 0.61 1gkaA1 PRO 9 HA -0.41 0.14 0.40 -0.51 4.44 4.06 1gkaA1 PRO 9 HB2 -0.08 -0.03 0.08 -0.04 2.28 2.21 1gkaA1 PRO 9 HB3 -0.21 0.00 0.08 -0.04 2.02 1.86 1gkaA1 PRO 9 HG2 -0.07 -0.00 0.09 -0.04 2.03 2.01 1gkaA1 PRO 9 HG3 -0.38 0.05 0.07 -0.04 2.03 1.73 1gkaA1 PRO 9 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1gkaA1 PRO 9 HD3 0.09 0.18 0.24 -0.04 3.65 4.11 1gkaA1 GLY 10 H -0.19 0.57 0.34 -0.55 8.43 8.61 1gkaA1 GLY 10 HA2 -0.23 -0.10 0.34 -0.51 4.01 3.51 1gkaA1 GLY 10 HA3 -0.47 0.19 0.83 -0.51 4.01 4.05 1gkaA1 LYS 11 H -0.29 0.11 0.13 -0.55 8.42 7.82 1gkaA1 LYS 11 HA -0.14 0.19 0.81 -0.75 4.32 4.42 1gkaA1 LYS 11 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.74 1gkaA1 LYS 11 HB3 -0.04 0.07 0.08 -0.04 1.79 1.86 1gkaA1 LYS 11 HG2 -0.05 0.00 -0.00 -0.04 1.46 1.37 1gkaA1 LYS 11 HG3 -0.09 -0.05 -0.10 -0.04 1.46 1.18 1gkaA1 LYS 11 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 1gkaA1 LYS 11 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1gkaA1 LYS 11 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1gkaA1 LYS 11 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 1gkaA1 CYS 12 H 0.03 0.07 0.08 -0.55 8.50 8.13 1gkaA1 CYS 12 HA 0.25 0.11 0.47 -0.75 4.58 4.65 1gkaA1 CYS 12 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.91 1gkaA1 CYS 12 HB3 0.12 -0.00 0.02 -0.04 2.97 3.07 1gkaA1 ALA 13 H 0.23 0.07 0.09 -0.55 8.40 8.24 1gkaA1 ALA 13 HA 0.05 0.16 0.55 -0.75 4.34 4.34 1gkaA1 ALA 13 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1gkaA1 SER 14 H 0.02 0.17 0.10 -0.55 8.46 8.21 1gkaA1 SER 14 HA 0.04 0.11 0.68 -0.75 4.49 4.57 1gkaA1 SER 14 HB2 0.01 -0.00 0.17 -0.04 3.95 4.09 1gkaA1 SER 14 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1gkaA1 VAL 15 H 0.06 0.22 0.19 -0.55 8.24 8.16 1gkaA1 VAL 15 HA 0.01 0.19 0.75 -0.75 4.13 4.32 1gkaA1 VAL 15 HB 0.01 0.05 0.02 -0.04 2.12 2.16 1gkaA1 VAL 15 HG13 0.16 0.01 -0.07 -0.04 0.97 1.03 1gkaA1 VAL 15 HG23 0.06 -0.03 -0.23 -0.04 0.95 0.72 1gkaA1 ASP 16 H 0.02 0.23 0.08 -0.55 8.40 8.18 1gkaA1 ASP 16 HA 0.03 0.12 0.67 -0.75 4.63 4.69 1gkaA1 ASP 16 HB2 0.02 0.11 0.12 -0.04 2.71 2.91 1gkaA1 ASP 16 HB3 0.02 0.02 0.26 -0.04 2.70 2.97 1gkaA1 ARG 17 H 0.05 0.36 0.09 -0.55 8.46 8.40 1gkaA1 ARG 17 HA 0.10 0.10 0.30 -0.75 4.34 4.08 1gkaA1 ARG 17 HB2 0.05 -0.02 0.02 -0.04 1.90 1.91 1gkaA1 ARG 17 HB3 0.12 0.29 0.13 -0.04 1.80 2.30 1gkaA1 ARG 17 HG2 0.09 -0.04 -0.04 -0.04 1.67 1.63 1gkaA1 ARG 17 HG3 0.06 0.08 0.04 -0.04 1.67 1.81 1gkaA1 ARG 17 HD2 0.13 0.09 -0.09 -0.04 3.22 3.31 1gkaA1 ARG 17 HD3 0.14 -0.02 -0.05 -0.04 3.22 3.24 1gkaA1 ASN 18 H 0.06 0.08 -0.11 -0.55 8.53 8.01 1gkaA1 ASN 18 HA 0.12 0.16 0.50 -0.75 4.76 4.79 1gkaA1 ASN 18 HB2 0.04 -0.06 0.10 -0.04 2.88 2.92 1gkaA1 ASN 18 HB3 0.06 0.07 -0.07 -0.04 2.79 2.81 1gkaA1 ASN 18 HD21 -0.06 0.05 0.02 -0.04 7.03 7.01 1gkaA1 ASN 18 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1gkaA1 LYS 19 H 0.07 0.08 -0.17 -0.55 8.42 7.84 1gkaA1 LYS 19 HA 0.07 0.09 0.41 -0.75 4.32 4.13 1gkaA1 LYS 19 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1gkaA1 LYS 19 HB3 0.05 0.10 0.15 -0.04 1.79 2.04 1gkaA1 LYS 19 HG2 0.03 0.03 -0.16 -0.04 1.46 1.33 1gkaA1 LYS 19 HG3 0.03 -0.00 0.02 -0.04 1.46 1.48 1gkaA1 LYS 19 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1gkaA1 LYS 19 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1gkaA1 LYS 19 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1gkaA1 LYS 19 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1gkaA1 LEU 20 H 0.08 0.34 -0.13 -0.55 8.37 8.11 1gkaA1 LEU 20 HA 0.04 0.02 0.38 -0.75 4.35 4.04 1gkaA1 LEU 20 HB2 0.12 0.09 0.17 -0.04 1.64 1.97 1gkaA1 LEU 20 HB3 0.05 0.05 0.04 -0.04 1.64 1.74 1gkaA1 LEU 20 HG 0.04 0.13 0.15 -0.04 1.64 1.92 1gkaA1 LEU 20 HD13 0.01 0.05 -0.00 -0.04 0.93 0.95 1gkaA1 LEU 20 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1gkaA1 TRP 21 H 0.29 0.52 -0.24 -0.55 7.97 8.00 1gkaA1 TRP 21 HA 0.01 -0.02 0.29 -0.75 4.62 4.15 1gkaA1 TRP 21 HB2 0.02 0.21 0.15 -0.04 3.23 3.56 1gkaA1 TRP 21 HB3 0.01 0.04 0.22 -0.04 3.23 3.46 1gkaA1 TRP 21 HD1 0.01 0.02 -0.17 -0.04 7.22 7.04 1gkaA1 TRP 21 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1gkaA1 TRP 21 HE3 0.04 0.11 -0.40 -0.04 7.59 7.29 1gkaA1 TRP 21 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.40 1gkaA1 TRP 21 HZ3 0.05 -0.14 -0.33 -0.04 7.13 6.67 1gkaA1 TRP 21 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 1gkaA1 ALA 22 H 0.14 0.41 -0.36 -0.55 8.40 8.04 1gkaA1 ALA 22 HA -0.03 0.08 0.59 -0.75 4.34 4.23 1gkaA1 ALA 22 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1gkaA1 GLU 23 H 0.01 0.43 0.01 -0.55 8.60 8.51 1gkaA1 GLU 23 HA -0.01 0.02 0.48 -0.75 4.29 4.02 1gkaA1 GLU 23 HB2 0.01 0.10 0.14 -0.04 2.09 2.30 1gkaA1 GLU 23 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1gkaA1 GLU 23 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 1gkaA1 GLU 23 HG3 0.03 0.23 0.03 -0.04 2.34 2.59 1gkaA1 GLN 24 H -0.08 0.60 -0.08 -0.55 8.47 8.37 1gkaA1 GLN 24 HA -0.02 0.09 0.29 -0.75 4.36 3.96 1gkaA1 GLN 24 HB2 -0.21 0.03 -0.03 -0.04 2.15 1.90 1gkaA1 GLN 24 HB3 -0.12 -0.06 -0.02 -0.04 2.02 1.77 1gkaA1 GLN 24 HG2 -0.01 -0.07 -0.04 -0.04 2.40 2.23 1gkaA1 GLN 24 HG3 -0.03 0.15 0.10 -0.04 2.39 2.57 1gkaA1 GLN 24 HE21 -0.04 0.41 0.13 -0.04 6.97 7.44 1gkaA1 GLN 24 HE22 -0.03 -0.08 0.02 -0.04 7.69 7.55 1gkaA1 THR 25 H -0.33 0.33 -0.24 -0.55 8.28 7.49 1gkaA1 THR 25 HA -0.40 0.05 0.35 -0.75 4.39 3.63 1gkaA1 THR 25 HB -0.35 0.05 0.11 -0.04 4.32 4.09 1gkaA1 THR 25 HG23 -0.21 -0.03 -0.10 -0.04 1.22 0.83 1gkaA1 PRO 26 HA -0.08 0.07 0.58 -0.51 4.44 4.51 1gkaA1 PRO 26 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 1gkaA1 PRO 26 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.98 1gkaA1 PRO 26 HG2 -0.06 0.13 0.08 -0.04 2.03 2.14 1gkaA1 PRO 26 HG3 -0.07 -0.03 0.01 -0.04 2.03 1.90 1gkaA1 PRO 26 HD2 -0.12 0.38 -0.28 -0.04 3.68 3.63 1gkaA1 PRO 26 HD3 -0.18 -0.01 -0.01 -0.04 3.65 3.41 1gkaA1 ASN 27 H -0.14 0.34 -0.38 -0.55 8.53 7.80 1gkaA1 ASN 27 HA -0.18 0.07 0.78 -0.75 4.76 4.68 1gkaA1 ASN 27 HB2 -0.41 0.09 0.16 -0.04 2.88 2.68 1gkaA1 ASN 27 HB3 -0.51 -0.08 0.10 -0.04 2.79 2.25 1gkaA1 ASN 27 HD21 -0.10 -0.00 0.02 -0.04 7.03 6.91 1gkaA1 ASN 27 HD22 -0.13 0.04 0.01 -0.04 7.74 7.63 1gkaA1 ARG 28 H -0.16 0.30 -0.20 -0.55 8.46 7.84 1gkaA1 ARG 28 HA -0.09 0.23 0.58 -0.75 4.34 4.30 1gkaA1 ARG 28 HB2 -0.17 0.20 -0.03 -0.04 1.90 1.87 1gkaA1 ARG 28 HB3 -0.29 0.01 -0.04 -0.04 1.80 1.44 1gkaA1 ARG 28 HG2 -0.89 -0.10 -0.11 -0.04 1.67 0.54 1gkaA1 ARG 28 HG3 -0.14 -0.04 0.04 -0.04 1.67 1.49 1gkaA1 ARG 28 HD2 -0.05 0.11 0.01 -0.04 3.22 3.24 1gkaA1 ARG 28 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 1gkaA1 ASN 29 H -0.21 0.10 -0.08 -0.55 8.53 7.80 1gkaA1 ASN 29 HA -0.40 0.10 0.67 -0.75 4.76 4.37 1gkaA1 ASN 29 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 1gkaA1 ASN 29 HB3 -0.05 0.03 0.05 -0.04 2.79 2.77 1gkaA1 ASN 29 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 1gkaA1 ASN 29 HD22 0.00 0.01 -0.12 -0.04 7.74 7.59 1gkaA1 SER 30 H -0.14 0.06 -0.33 -0.55 8.46 7.50 1gkaA1 SER 30 HA -0.02 0.07 0.26 -0.75 4.49 4.05 1gkaA1 SER 30 HB2 -0.68 0.15 -0.07 -0.04 3.95 3.31 1gkaA1 SER 30 HB3 -0.19 0.00 0.11 -0.04 3.93 3.81 1gkaA1 TYR 31 H 0.20 -0.02 -1.42 -0.55 8.29 6.50 1gkaA1 TYR 31 HA 0.38 0.22 1.02 -0.75 4.56 5.42 1gkaA1 TYR 31 HB2 0.30 0.00 -0.15 -0.04 3.06 3.17 1gkaA1 TYR 31 HB3 0.23 0.06 -0.13 -0.04 2.98 3.10 1gkaA1 TYR 31 HD2 -0.40 -0.01 -0.15 -0.04 7.15 6.55 1gkaA1 TYR 31 HE2 -0.64 -0.08 -0.13 -0.04 6.85 5.96 1gkaA1 ALA 32 H 0.20 0.17 0.00 -0.55 8.40 8.23 1gkaA1 ALA 32 HA 0.15 -0.06 0.23 -0.75 4.34 3.91 1gkaA1 ALA 32 HB3 0.24 0.00 0.17 -0.04 1.41 1.78 1gkaA1 GLY 33 H 0.05 0.55 0.33 -0.55 8.43 8.82 1gkaA1 GLY 33 HA2 -0.11 -0.05 0.34 -0.51 4.01 3.68 1gkaA1 GLY 33 HA3 -0.25 0.32 1.09 -0.51 4.01 4.66 1gkaA1 VAL 34 H -0.43 0.27 0.21 -0.55 8.24 7.74 1gkaA1 VAL 34 HA -0.18 0.19 1.19 -0.75 4.13 4.57 1gkaA1 VAL 34 HB -0.44 -0.02 -0.11 -0.04 2.12 1.51 1gkaA1 VAL 34 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.60 1gkaA1 VAL 34 HG23 -0.33 -0.01 0.03 -0.04 0.95 0.59 1gkaA1 TRP 35 H -0.17 0.98 0.35 -0.55 7.97 8.59 1gkaA1 TRP 35 HA -0.31 0.22 0.92 -0.75 4.62 4.70 1gkaA1 TRP 35 HB2 -0.60 -0.04 0.01 -0.04 3.23 2.56 1gkaA1 TRP 35 HB3 -0.62 -0.03 -0.10 -0.04 3.23 2.44 1gkaA1 TRP 35 HD1 -0.89 -0.07 -0.31 -0.04 7.22 5.91 1gkaA1 TRP 35 HE1 -1.27 0.50 -0.06 -0.04 10.20 9.33 1gkaA1 TRP 35 HE3 -0.05 0.05 -0.56 -0.04 7.59 6.98 1gkaA1 TRP 35 HZ2 -0.44 0.10 -0.05 -0.04 7.44 7.01 1gkaA1 TRP 35 HZ3 -0.08 -0.13 -0.67 -0.04 7.13 6.21 1gkaA1 TRP 35 HH2 -0.25 -0.22 -0.37 -0.04 7.19 6.31 1gkaA1 TYR 36 H 0.08 0.63 0.20 -0.55 8.29 8.64 1gkaA1 TYR 36 HA -0.12 0.22 0.79 -0.75 4.56 4.69 1gkaA1 TYR 36 HB2 0.01 -0.03 -0.26 -0.04 3.06 2.74 1gkaA1 TYR 36 HB3 0.01 0.06 -0.13 -0.04 2.98 2.89 1gkaA1 TYR 36 HD2 -0.15 0.09 -0.31 -0.04 7.15 6.73 1gkaA1 TYR 36 HE2 -0.83 0.07 -0.04 -0.04 6.85 6.00 1gkaA1 GLN 37 H 0.08 0.50 0.20 -0.55 8.47 8.70 1gkaA1 GLN 37 HA 0.13 0.11 0.72 -0.75 4.36 4.56 1gkaA1 GLN 37 HB2 0.08 0.01 0.01 -0.04 2.15 2.21 1gkaA1 GLN 37 HB3 0.12 -0.03 0.15 -0.04 2.02 2.22 1gkaA1 GLN 37 HG2 0.23 -0.06 -0.31 -0.04 2.40 2.22 1gkaA1 GLN 37 HG3 0.49 -0.01 -0.09 -0.04 2.39 2.74 1gkaA1 GLN 37 HE21 0.15 0.08 -0.07 -0.04 6.97 7.09 1gkaA1 GLN 37 HE22 0.13 -0.03 -0.10 -0.04 7.69 7.66 1gkaA1 PHE 38 H 0.46 0.63 0.39 -0.55 8.34 9.26 1gkaA1 PHE 38 HA 0.13 0.16 0.64 -0.75 4.62 4.80 1gkaA1 PHE 38 HB2 0.16 -0.05 -0.05 -0.04 3.15 3.17 1gkaA1 PHE 38 HB3 0.17 0.03 0.04 -0.04 3.06 3.27 1gkaA1 PHE 38 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 1gkaA1 PHE 38 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.33 1gkaA1 PHE 38 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 1gkaA1 ALA 39 H 0.38 0.28 0.17 -0.55 8.40 8.68 1gkaA1 ALA 39 HA 0.03 0.21 0.37 -0.75 4.34 4.19 1gkaA1 ALA 39 HB3 -0.03 -0.00 -0.19 -0.04 1.41 1.15 1gkaA1 LEU 40 H 0.12 0.45 0.16 -0.55 8.37 8.56 1gkaA1 LEU 40 HA 0.15 0.08 0.77 -0.75 4.35 4.59 1gkaA1 LEU 40 HB2 -0.49 0.23 0.03 -0.04 1.64 1.38 1gkaA1 LEU 40 HB3 -0.00 -0.10 -0.06 -0.04 1.64 1.44 1gkaA1 LEU 40 HG 0.04 -0.05 0.05 -0.04 1.64 1.65 1gkaA1 LEU 40 HD13 -0.05 0.03 -0.39 -0.04 0.93 0.48 1gkaA1 LEU 40 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1gkaA1 THR 41 H -0.39 0.25 0.08 -0.55 8.28 7.68 1gkaA1 THR 41 HA -0.25 0.30 0.40 -0.75 4.39 4.09 1gkaA1 THR 41 HB -0.28 0.09 0.01 -0.04 4.32 4.09 1gkaA1 THR 41 HG23 -1.05 -0.03 -0.18 -0.04 1.22 -0.08 1gkaA1 ASN 42 H -0.07 0.20 0.18 -0.55 8.53 8.31 1gkaA1 ASN 42 HA -0.00 -0.01 0.31 -0.75 4.76 4.31 1gkaA1 ASN 42 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1gkaA1 ASN 42 HB3 0.02 -0.00 0.11 -0.04 2.79 2.87 1gkaA1 ASN 42 HD21 0.11 -0.04 -0.11 -0.04 7.03 6.95 1gkaA1 ASN 42 HD22 0.13 0.02 -0.17 -0.04 7.74 7.67 1gkaA1 ASN 43 H 0.00 0.10 0.03 -0.55 8.53 8.11 1gkaA1 ASN 43 HA 0.06 0.20 0.88 -0.75 4.76 5.14 1gkaA1 ASN 43 HB2 -0.04 0.31 -0.22 -0.04 2.88 2.89 1gkaA1 ASN 43 HB3 -0.13 -0.05 0.05 -0.04 2.79 2.61 1gkaA1 ASN 43 HD21 -0.09 -0.01 -0.11 -0.04 7.03 6.78 1gkaA1 ASN 43 HD22 -0.35 0.07 -0.09 -0.04 7.74 7.32 1gkaA1 PRO 44 HA -0.13 0.08 0.24 -0.51 4.44 4.11 1gkaA1 PRO 44 HB2 -0.47 0.06 -0.01 -0.04 2.28 1.81 1gkaA1 PRO 44 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 1gkaA1 PRO 44 HG2 -0.33 0.06 0.02 -0.04 2.03 1.74 1gkaA1 PRO 44 HG3 0.21 0.00 0.05 -0.04 2.03 2.25 1gkaA1 PRO 44 HD2 0.05 0.24 0.13 -0.04 3.68 4.06 1gkaA1 PRO 44 HD3 0.06 0.10 0.01 -0.04 3.65 3.77 1gkaA1 TYR 45 H -0.00 0.08 -0.66 -0.55 8.29 7.16 1gkaA1 TYR 45 HA -0.09 0.25 0.84 -0.75 4.56 4.81 1gkaA1 TYR 45 HB2 -0.24 -0.00 -0.05 -0.04 3.06 2.73 1gkaA1 TYR 45 HB3 -0.13 0.00 0.05 -0.04 2.98 2.86 1gkaA1 TYR 45 HD2 -0.35 -0.00 -0.10 -0.04 7.15 6.66 1gkaA1 TYR 45 HE2 -0.32 -0.00 -0.06 -0.04 6.85 6.43 1gkaA1 GLN 46 H 0.00 0.60 -0.06 -0.55 8.47 8.46 1gkaA1 GLN 46 HA 0.02 0.02 0.53 -0.75 4.36 4.18 1gkaA1 GLN 46 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 1gkaA1 GLN 46 HB3 0.08 0.06 0.12 -0.04 2.02 2.24 1gkaA1 GLN 46 HG2 0.10 0.01 -0.05 -0.04 2.40 2.41 1gkaA1 GLN 46 HG3 0.08 0.04 -0.26 -0.04 2.39 2.20 1gkaA1 GLN 46 HE21 0.12 -0.04 -0.11 -0.04 6.97 6.90 1gkaA1 GLN 46 HE22 0.22 0.00 -0.08 -0.04 7.69 7.79 1gkaA1 LEU 47 H 0.01 0.25 0.05 -0.55 8.37 8.13 1gkaA1 LEU 47 HA 0.15 0.21 0.62 -0.75 4.35 4.57 1gkaA1 LEU 47 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.58 1gkaA1 LEU 47 HB3 0.06 -0.08 0.09 -0.04 1.64 1.66 1gkaA1 LEU 47 HG -0.00 0.18 -0.12 -0.04 1.64 1.66 1gkaA1 LEU 47 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1gkaA1 LEU 47 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 1gkaA1 ILE 48 H 0.04 0.06 -0.41 -0.55 8.25 7.39 1gkaA1 ILE 48 HA -0.03 0.08 0.40 -0.75 4.18 3.87 1gkaA1 ILE 48 HB 0.01 -0.04 -0.08 -0.04 1.89 1.75 1gkaA1 ILE 48 HG12 0.01 0.02 -0.39 -0.04 1.49 1.09 1gkaA1 ILE 48 HG13 0.01 -0.06 -0.37 -0.04 1.21 0.75 1gkaA1 ILE 48 HG23 0.00 -0.00 -0.42 -0.04 0.93 0.47 1gkaA1 ILE 48 HD13 0.02 0.04 -0.45 -0.04 0.88 0.46 1gkaA1 GLU 49 H -0.28 0.37 0.10 -0.55 8.60 8.25 1gkaA1 GLU 49 HA -0.45 0.11 0.37 -0.75 4.29 3.56 1gkaA1 GLU 49 HB2 -1.73 -0.09 -0.10 -0.04 2.09 0.13 1gkaA1 GLU 49 HB3 -0.44 0.23 0.03 -0.04 1.99 1.77 1gkaA1 GLU 49 HG2 -0.25 -0.06 -0.25 -0.04 2.34 1.74 1gkaA1 GLU 49 HG3 -0.49 -0.02 0.03 -0.04 2.34 1.82 1gkaA1 LYS 50 H -0.11 0.45 0.19 -0.55 8.42 8.39 1gkaA1 LYS 50 HA -0.03 0.05 0.69 -0.75 4.32 4.28 1gkaA1 LYS 50 HB2 -0.03 0.07 0.15 -0.04 1.87 2.02 1gkaA1 LYS 50 HB3 -0.06 -0.00 0.21 -0.04 1.79 1.90 1gkaA1 LYS 50 HG2 -0.12 0.02 -0.09 -0.04 1.46 1.23 1gkaA1 LYS 50 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 1gkaA1 LYS 50 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.55 1gkaA1 LYS 50 HD3 -0.06 0.03 -0.05 -0.04 1.68 1.56 1gkaA1 LYS 50 HE2 -0.07 0.06 -0.04 -0.04 2.99 2.90 1gkaA1 LYS 50 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1gkaA1 CYS 51 H 0.05 0.47 0.25 -0.55 8.50 8.73 1gkaA1 CYS 51 HA 0.24 0.01 0.41 -0.75 4.58 4.49 1gkaA1 CYS 51 HB2 0.07 0.18 0.24 -0.04 2.97 3.42 1gkaA1 CYS 51 HB3 0.23 -0.06 0.23 -0.04 2.97 3.33 1gkaA1 VAL 52 H 0.09 0.02 -0.23 -0.55 8.24 7.57 1gkaA1 VAL 52 HA 0.05 0.20 0.31 -0.75 4.13 3.94 1gkaA1 VAL 52 HB 0.09 -0.09 0.15 -0.04 2.12 2.23 1gkaA1 VAL 52 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.83 1gkaA1 VAL 52 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1gkaA1 ARG 53 H 0.01 0.75 0.45 -0.55 8.46 9.11 1gkaA1 ARG 53 HA -0.32 0.10 0.90 -0.75 4.34 4.27 1gkaA1 ARG 53 HB2 -0.08 0.07 0.04 -0.04 1.90 1.89 1gkaA1 ARG 53 HB3 -0.09 -0.04 0.21 -0.04 1.80 1.84 1gkaA1 ARG 53 HG2 -0.37 0.02 -0.20 -0.04 1.67 1.08 1gkaA1 ARG 53 HG3 -1.05 -0.01 -0.10 -0.04 1.67 0.47 1gkaA1 ARG 53 HD2 -0.40 -0.06 -0.06 -0.04 3.22 2.66 1gkaA1 ARG 53 HD3 -0.14 -0.02 -0.03 -0.04 3.22 2.99 1gkaA1 ASN 54 H -0.23 0.66 0.24 -0.55 8.53 8.65 1gkaA1 ASN 54 HA 0.03 0.11 0.74 -0.75 4.76 4.90 1gkaA1 ASN 54 HB2 -0.21 0.21 0.19 -0.04 2.88 3.03 1gkaA1 ASN 54 HB3 0.30 -0.04 -0.08 -0.04 2.79 2.94 1gkaA1 ASN 54 HD21 0.03 -0.03 -0.17 -0.04 7.03 6.82 1gkaA1 ASN 54 HD22 -0.87 0.02 -0.20 -0.04 7.74 6.65 1gkaA1 GLU 55 H 0.02 0.81 0.38 -0.55 8.60 9.27 1gkaA1 GLU 55 HA 0.02 0.18 1.16 -0.75 4.29 4.90 1gkaA1 GLU 55 HB2 -0.07 -0.06 -0.03 -0.04 2.09 1.88 1gkaA1 GLU 55 HB3 -0.02 0.05 0.26 -0.04 1.99 2.24 1gkaA1 GLU 55 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 1gkaA1 GLU 55 HG3 -0.03 0.08 -0.12 -0.04 2.34 2.23 1gkaA1 TYR 56 H 0.30 0.42 0.19 -0.55 8.29 8.65 1gkaA1 TYR 56 HA 0.01 0.09 0.56 -0.75 4.56 4.47 1gkaA1 TYR 56 HB2 -0.05 0.13 0.00 -0.04 3.06 3.10 1gkaA1 TYR 56 HB3 -0.22 -0.08 -0.19 -0.04 2.98 2.45 1gkaA1 TYR 56 HD2 -0.46 -0.03 -0.33 -0.04 7.15 6.29 1gkaA1 TYR 56 HE2 0.04 -0.02 -0.22 -0.04 6.85 6.61 1gkaA1 SER 57 H 0.16 0.28 0.17 -0.55 8.46 8.52 1gkaA1 SER 57 HA 0.21 0.15 1.16 -0.75 4.49 5.26 1gkaA1 SER 57 HB2 0.09 0.02 0.06 -0.04 3.95 4.09 1gkaA1 SER 57 HB3 0.08 0.15 0.16 -0.04 3.93 4.28 1gkaA1 PHE 58 H 0.47 0.14 0.14 -0.55 8.34 8.54 1gkaA1 PHE 58 HA 0.20 0.09 0.45 -0.75 4.62 4.60 1gkaA1 PHE 58 HB2 0.40 0.02 0.12 -0.04 3.15 3.64 1gkaA1 PHE 58 HB3 0.13 0.02 0.02 -0.04 3.06 3.18 1gkaA1 PHE 58 HD2 -0.57 0.00 -0.22 -0.04 7.28 6.46 1gkaA1 PHE 58 HE2 -0.43 0.09 -0.22 -0.04 7.38 6.79 1gkaA1 PHE 58 HZ -0.19 0.21 -0.20 -0.04 7.32 7.10 1gkaA1 ASP 59 H -0.76 0.21 0.20 -0.55 8.40 7.50 1gkaA1 ASP 59 HA -0.11 0.26 0.97 -0.75 4.63 5.00 1gkaA1 ASP 59 HB2 -0.09 0.00 0.19 -0.04 2.71 2.77 1gkaA1 ASP 59 HB3 -0.08 0.08 -0.03 -0.04 2.70 2.63 1gkaA1 GLY 60 H -1.72 0.05 -0.06 -0.55 8.43 6.15 1gkaA1 GLY 60 HA2 -0.25 0.04 0.32 -0.51 4.01 3.61 1gkaA1 GLY 60 HA3 -0.25 0.21 0.82 -0.51 4.01 4.29 1gkaA1 LYS 61 H -0.42 0.07 -0.10 -0.55 8.42 7.41 1gkaA1 LYS 61 HA -0.12 0.19 0.72 -0.75 4.32 4.35 1gkaA1 LYS 61 HB2 -0.15 -0.06 0.15 -0.04 1.87 1.77 1gkaA1 LYS 61 HB3 -0.07 0.04 -0.05 -0.04 1.79 1.67 1gkaA1 LYS 61 HG2 -0.04 0.04 0.02 -0.04 1.46 1.43 1gkaA1 LYS 61 HG3 -0.08 -0.01 -0.05 -0.04 1.46 1.28 1gkaA1 LYS 61 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.62 1gkaA1 LYS 61 HD3 -0.06 -0.00 0.00 -0.04 1.68 1.58 1gkaA1 LYS 61 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.91 1gkaA1 LYS 61 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1gkaA1 GLN 62 H -0.24 0.08 0.18 -0.55 8.47 7.94 1gkaA1 GLN 62 HA -0.11 0.27 0.98 -0.75 4.36 4.76 1gkaA1 GLN 62 HB2 0.17 0.02 0.21 -0.04 2.15 2.50 1gkaA1 GLN 62 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 1gkaA1 GLN 62 HG2 -0.02 -0.09 -0.24 -0.04 2.40 2.01 1gkaA1 GLN 62 HG3 0.10 0.15 -0.22 -0.04 2.39 2.37 1gkaA1 GLN 62 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1gkaA1 GLN 62 HE22 -0.04 -0.12 0.03 -0.04 7.69 7.52 1gkaA1 PHE 63 H 0.18 0.66 0.31 -0.55 8.34 8.93 1gkaA1 PHE 63 HA 0.18 0.21 0.91 -0.75 4.62 5.17 1gkaA1 PHE 63 HB2 0.09 -0.08 -0.13 -0.04 3.15 2.99 1gkaA1 PHE 63 HB3 0.19 -0.09 -0.20 -0.04 3.06 2.92 1gkaA1 PHE 63 HD2 0.36 0.03 -0.15 -0.04 7.28 7.48 1gkaA1 PHE 63 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 1gkaA1 PHE 63 HZ 0.00 0.08 -0.07 -0.04 7.32 7.29 1gkaA1 VAL 64 H 0.21 0.45 0.24 -0.55 8.24 8.58 1gkaA1 VAL 64 HA -0.03 0.20 1.11 -0.75 4.13 4.65 1gkaA1 VAL 64 HB 0.03 -0.01 0.29 -0.04 2.12 2.39 1gkaA1 VAL 64 HG13 -0.04 0.04 -0.09 -0.04 0.97 0.84 1gkaA1 VAL 64 HG23 0.03 0.01 -0.05 -0.04 0.95 0.89 1gkaA1 ILE 65 H -0.26 0.26 -0.19 -0.55 8.25 7.51 1gkaA1 ILE 65 HA -0.23 0.30 0.60 -0.75 4.18 4.09 1gkaA1 ILE 65 HB -0.54 -0.10 -0.14 -0.04 1.89 1.07 1gkaA1 ILE 65 HG12 -1.10 0.01 -0.39 -0.04 1.49 -0.03 1gkaA1 ILE 65 HG13 -0.47 -0.05 -0.39 -0.04 1.21 0.25 1gkaA1 ILE 65 HG23 -0.22 0.02 -0.29 -0.04 0.93 0.40 1gkaA1 ILE 65 HD13 -0.65 0.01 -0.28 -0.04 0.88 -0.07 1gkaA1 LYS 66 H -0.06 0.33 0.16 -0.55 8.42 8.30 1gkaA1 LYS 66 HA -0.00 0.10 0.70 -0.75 4.32 4.36 1gkaA1 LYS 66 HB2 -0.01 0.07 -0.01 -0.04 1.87 1.87 1gkaA1 LYS 66 HB3 -0.00 -0.03 0.21 -0.04 1.79 1.92 1gkaA1 LYS 66 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1gkaA1 LYS 66 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 1gkaA1 LYS 66 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 1gkaA1 LYS 66 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1gkaA1 LYS 66 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1gkaA1 LYS 66 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1gkaA1 SER 67 H 0.09 0.72 0.27 -0.55 8.46 9.00 1gkaA1 SER 67 HA 0.04 0.31 1.11 -0.75 4.49 5.20 1gkaA1 SER 67 HB2 0.26 0.15 0.06 -0.04 3.95 4.37 1gkaA1 SER 67 HB3 0.08 -0.04 -0.11 -0.04 3.93 3.83 1gkaA1 THR 68 H 0.02 0.38 0.27 -0.55 8.28 8.40 1gkaA1 THR 68 HA 0.04 0.46 1.10 -0.75 4.39 5.23 1gkaA1 THR 68 HB 0.05 -0.03 0.03 -0.04 4.32 4.33 1gkaA1 THR 68 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1gkaA1 GLY 69 H 0.04 0.44 0.34 -0.55 8.43 8.70 1gkaA1 GLY 69 HA2 0.08 0.04 0.33 -0.51 4.01 3.94 1gkaA1 GLY 69 HA3 0.04 0.07 0.31 -0.51 4.01 3.93 1gkaA1 ILE 70 H -0.01 0.66 0.31 -0.55 8.25 8.66 1gkaA1 ILE 70 HA -0.00 0.29 1.44 -0.75 4.18 5.16 1gkaA1 ILE 70 HB -0.02 0.09 -0.11 -0.04 1.89 1.81 1gkaA1 ILE 70 HG12 -0.04 -0.06 0.25 -0.04 1.49 1.60 1gkaA1 ILE 70 HG13 -0.04 0.03 0.00 -0.04 1.21 1.16 1gkaA1 ILE 70 HG23 -0.00 -0.04 -0.30 -0.04 0.93 0.56 1gkaA1 ILE 70 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 1gkaA1 ALA 71 H -0.00 0.64 0.19 -0.55 8.40 8.68 1gkaA1 ALA 71 HA -0.00 0.26 0.51 -0.75 4.34 4.35 1gkaA1 ALA 71 HB3 0.04 -0.06 0.12 -0.04 1.41 1.47 1gkaA1 TYR 72 H 0.22 0.21 0.22 -0.55 8.29 8.38 1gkaA1 TYR 72 HA 0.00 0.20 0.67 -0.75 4.56 4.68 1gkaA1 TYR 72 HB2 -0.01 -0.02 0.14 -0.04 3.06 3.14 1gkaA1 TYR 72 HB3 -0.01 0.03 0.01 -0.04 2.98 2.98 1gkaA1 TYR 72 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.10 1gkaA1 TYR 72 HE2 -0.01 0.14 -0.10 -0.04 6.85 6.84 1gkaA1 ASP 73 H 0.11 -0.04 0.04 -0.55 8.40 7.96 1gkaA1 ASP 73 HA 0.06 0.13 0.35 -0.75 4.63 4.41 1gkaA1 ASP 73 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 1gkaA1 ASP 73 HB3 0.05 -0.00 0.14 -0.04 2.70 2.84 1gkaA1 GLY 74 H 0.03 0.02 -0.66 -0.55 8.43 7.28 1gkaA1 GLY 74 HA2 0.00 0.09 0.20 -0.51 4.01 3.79 1gkaA1 GLY 74 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 1gkaA1 ASN 75 H 0.02 0.00 -0.12 -0.55 8.53 7.88 1gkaA1 ASN 75 HA 0.01 0.19 0.57 -0.75 4.76 4.77 1gkaA1 ASN 75 HB2 0.02 -0.06 -0.01 -0.04 2.88 2.79 1gkaA1 ASN 75 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 1gkaA1 ASN 75 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1gkaA1 ASN 75 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1gkaA1 LEU 76 H 0.01 0.14 0.19 -0.55 8.37 8.17 1gkaA1 LEU 76 HA 0.01 0.22 0.69 -0.75 4.35 4.52 1gkaA1 LEU 76 HB2 0.01 -0.07 0.21 -0.04 1.64 1.75 1gkaA1 LEU 76 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1gkaA1 LEU 76 HG 0.02 0.08 -0.03 -0.04 1.64 1.68 1gkaA1 LEU 76 HD13 0.01 0.02 -0.04 -0.04 0.93 0.89 1gkaA1 LEU 76 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1gkaA1 LEU 77 H 0.02 0.75 0.40 -0.55 8.37 9.00 1gkaA1 LEU 77 HA 0.02 0.14 0.92 -0.75 4.35 4.68 1gkaA1 LEU 77 HB2 0.02 -0.07 -0.20 -0.04 1.64 1.34 1gkaA1 LEU 77 HB3 0.02 -0.04 -0.10 -0.04 1.64 1.48 1gkaA1 LEU 77 HG 0.03 -0.02 -0.34 -0.04 1.64 1.26 1gkaA1 LEU 77 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1gkaA1 LEU 77 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1gkaA1 LYS 78 H 0.03 0.20 0.16 -0.55 8.42 8.26 1gkaA1 LYS 78 HA 0.04 0.42 1.26 -0.75 4.32 5.28 1gkaA1 LYS 78 HB2 0.03 -0.01 0.04 -0.04 1.87 1.88 1gkaA1 LYS 78 HB3 0.03 -0.05 0.16 -0.04 1.79 1.88 1gkaA1 LYS 78 HG2 0.04 -0.00 -0.27 -0.04 1.46 1.18 1gkaA1 LYS 78 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 1gkaA1 LYS 78 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1gkaA1 LYS 78 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1gkaA1 LYS 78 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1gkaA1 LYS 78 HE3 0.02 -0.04 -0.11 -0.04 2.99 2.83 1gkaA1 ARG 79 H 0.07 0.88 0.29 -0.55 8.46 9.15 1gkaA1 ARG 79 HA 0.09 0.12 0.89 -0.75 4.34 4.69 1gkaA1 ARG 79 HB2 0.10 -0.05 0.02 -0.04 1.90 1.92 1gkaA1 ARG 79 HB3 0.16 0.07 -0.09 -0.04 1.80 1.90 1gkaA1 ARG 79 HG2 0.04 -0.06 -0.54 -0.04 1.67 1.07 1gkaA1 ARG 79 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 1gkaA1 ARG 79 HD2 0.07 0.06 0.01 -0.04 3.22 3.31 1gkaA1 ARG 79 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 1gkaA1 ASN 80 H 0.09 0.16 0.17 -0.55 8.53 8.41 1gkaA1 ASN 80 HA -0.01 0.23 0.81 -0.75 4.76 5.04 1gkaA1 ASN 80 HB2 0.02 -0.07 0.16 -0.04 2.88 2.95 1gkaA1 ASN 80 HB3 -0.03 0.09 0.06 -0.04 2.79 2.86 1gkaA1 ASN 80 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 1gkaA1 ASN 80 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1gkaA1 GLY 81 H -0.29 0.56 0.24 -0.55 8.43 8.40 1gkaA1 GLY 81 HA2 -0.43 0.18 0.81 -0.51 4.01 4.06 1gkaA1 GLY 81 HA3 -1.49 -0.05 0.16 -0.51 4.01 2.13 1gkaA1 LYS 82 H -0.38 0.34 0.13 -0.55 8.42 7.96 1gkaA1 LYS 82 HA -0.14 0.17 0.75 -0.75 4.32 4.34 1gkaA1 LYS 82 HB2 -0.13 -0.04 0.00 -0.04 1.87 1.66 1gkaA1 LYS 82 HB3 0.00 0.08 0.13 -0.04 1.79 1.96 1gkaA1 LYS 82 HG2 -0.05 0.12 -0.16 -0.04 1.46 1.33 1gkaA1 LYS 82 HG3 -0.10 -0.02 -0.39 -0.04 1.46 0.91 1gkaA1 LYS 82 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.60 1gkaA1 LYS 82 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.71 1gkaA1 LYS 82 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.95 1gkaA1 LYS 82 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1gkaA1 LEU 83 H 0.02 0.57 0.11 -0.55 8.37 8.52 1gkaA1 LEU 83 HA -0.19 0.22 0.85 -0.75 4.35 4.48 1gkaA1 LEU 83 HB2 0.05 -0.05 -0.09 -0.04 1.64 1.50 1gkaA1 LEU 83 HB3 0.52 -0.10 0.18 -0.04 1.64 2.20 1gkaA1 LEU 83 HG 0.23 0.06 -0.25 -0.04 1.64 1.64 1gkaA1 LEU 83 HD13 0.02 0.04 -0.21 -0.04 0.93 0.74 1gkaA1 LEU 83 HD23 0.33 -0.01 -0.14 -0.04 0.89 1.02 1gkaA1 TYR 84 H -0.56 0.44 0.22 -0.55 8.29 7.84 1gkaA1 TYR 84 HA 0.05 0.06 0.85 -0.75 4.56 4.76 1gkaA1 TYR 84 HB2 0.02 0.15 0.08 -0.04 3.06 3.27 1gkaA1 TYR 84 HB3 0.01 -0.06 0.02 -0.04 2.98 2.91 1gkaA1 TYR 84 HD2 0.02 -0.03 -0.31 -0.04 7.15 6.78 1gkaA1 TYR 84 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.66 1gkaA1 PRO 85 HA 0.36 -0.00 0.54 -0.51 4.44 4.82 1gkaA1 PRO 85 HB2 0.33 0.09 0.02 -0.04 2.28 2.69 1gkaA1 PRO 85 HB3 0.33 0.05 0.09 -0.04 2.02 2.46 1gkaA1 PRO 85 HG2 0.10 0.04 0.03 -0.04 2.03 2.16 1gkaA1 PRO 85 HG3 0.13 0.05 0.05 -0.04 2.03 2.22 1gkaA1 PRO 85 HD2 0.15 0.02 0.16 -0.04 3.68 3.96 1gkaA1 PRO 85 HD3 0.13 0.29 0.15 -0.04 3.65 4.18 1gkaA1 ASN 86 H 0.12 0.48 0.35 -0.55 8.53 8.93 1gkaA1 ASN 86 HA 0.06 0.03 0.33 -0.75 4.76 4.42 1gkaA1 ASN 86 HB2 -0.27 0.20 0.08 -0.04 2.88 2.85 1gkaA1 ASN 86 HB3 -0.31 0.11 0.12 -0.04 2.79 2.68 1gkaA1 ASN 86 HD21 -0.23 0.00 -0.06 -0.04 7.03 6.70 1gkaA1 ASN 86 HD22 -0.04 0.07 -0.07 -0.04 7.74 7.66 1gkaA1 PRO 87 HA -0.06 0.30 0.72 -0.51 4.44 4.90 1gkaA1 PRO 87 HB2 -0.07 0.02 0.15 -0.04 2.28 2.33 1gkaA1 PRO 87 HB3 -0.23 0.08 0.06 -0.04 2.02 1.89 1gkaA1 PRO 87 HG2 -0.75 0.02 -0.07 -0.04 2.03 1.20 1gkaA1 PRO 87 HG3 -0.32 0.04 0.02 -0.04 2.03 1.73 1gkaA1 PRO 87 HD2 -0.29 0.05 0.12 -0.04 3.68 3.52 1gkaA1 PRO 87 HD3 -0.10 0.17 0.12 -0.04 3.65 3.79 1gkaA1 PHE 88 H -0.04 0.08 -0.32 -0.55 8.34 7.50 1gkaA1 PHE 88 HA -0.07 0.21 0.76 -0.75 4.62 4.76 1gkaA1 PHE 88 HB2 -0.09 -0.06 0.00 -0.04 3.15 2.96 1gkaA1 PHE 88 HB3 -0.07 0.03 0.15 -0.04 3.06 3.13 1gkaA1 PHE 88 HD2 -0.04 0.15 -0.24 -0.04 7.28 7.10 1gkaA1 PHE 88 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1gkaA1 PHE 88 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1gkaA1 GLY 89 H -0.01 0.23 -0.31 -0.55 8.43 7.79 1gkaA1 GLY 89 HA2 -0.10 0.09 0.26 -0.51 4.01 3.75 1gkaA1 GLY 89 HA3 -0.07 0.06 0.31 -0.51 4.01 3.80 1gkaA1 GLU 90 H -0.22 -0.12 -0.36 -0.55 8.60 7.36 1gkaA1 GLU 90 HA -0.28 0.12 0.42 -0.75 4.29 3.80 1gkaA1 GLU 90 HB2 -0.80 -0.05 -0.04 -0.04 2.09 1.16 1gkaA1 GLU 90 HB3 -0.43 0.03 0.01 -0.04 1.99 1.56 1gkaA1 GLU 90 HG2 -0.10 0.04 -0.14 -0.04 2.34 2.10 1gkaA1 GLU 90 HG3 -0.14 -0.03 -0.05 -0.04 2.34 2.08 1gkaA1 PRO 91 HA -1.97 0.17 0.56 -0.51 4.44 2.69 1gkaA1 PRO 91 HB2 -0.21 0.05 0.08 -0.04 2.28 2.15 1gkaA1 PRO 91 HB3 -0.53 0.06 0.07 -0.04 2.02 1.58 1gkaA1 PRO 91 HG2 -0.10 -0.01 0.01 -0.04 2.03 1.89 1gkaA1 PRO 91 HG3 -0.12 -0.05 0.01 -0.04 2.03 1.82 1gkaA1 PRO 91 HD2 -0.22 0.06 0.15 -0.04 3.68 3.62 1gkaA1 PRO 91 HD3 -0.28 0.18 0.16 -0.04 3.65 3.67 1gkaA1 HIS 92 H -0.64 0.55 -0.07 -0.55 8.41 7.70 1gkaA1 HIS 92 HA 0.38 0.07 0.48 -0.75 4.63 4.80 1gkaA1 HIS 92 HB2 0.06 -0.02 -0.02 -0.04 3.26 3.25 1gkaA1 HIS 92 HB3 0.01 0.15 -0.35 -0.04 3.20 2.97 1gkaA1 HIS 92 HD2 0.01 0.11 -0.73 -0.04 6.97 6.31 1gkaA1 HIS 92 HE1 -0.05 0.03 -0.06 -0.04 7.75 7.63 1gkaA1 LEU 93 H 0.30 0.23 0.16 -0.55 8.37 8.51 1gkaA1 LEU 93 HA 0.31 0.01 1.26 -0.75 4.35 5.17 1gkaA1 LEU 93 HB2 0.15 -0.00 -0.09 -0.04 1.64 1.66 1gkaA1 LEU 93 HB3 0.25 0.34 -0.09 -0.04 1.64 2.10 1gkaA1 LEU 93 HG 0.35 -0.05 -0.14 -0.04 1.64 1.76 1gkaA1 LEU 93 HD13 0.10 -0.01 0.03 -0.04 0.93 1.00 1gkaA1 LEU 93 HD23 0.18 0.01 -0.20 -0.04 0.89 0.83 1gkaA1 SER 94 H 0.22 0.56 0.24 -0.55 8.46 8.93 1gkaA1 SER 94 HA 0.07 0.29 0.96 -0.75 4.49 5.05 1gkaA1 SER 94 HB2 0.49 -0.01 -0.00 -0.04 3.95 4.39 1gkaA1 SER 94 HB3 0.13 0.00 -0.12 -0.04 3.93 3.91 1gkaA1 ILE 95 H -0.05 0.65 0.28 -0.55 8.25 8.58 1gkaA1 ILE 95 HA -0.21 0.19 1.03 -0.75 4.18 4.44 1gkaA1 ILE 95 HB -0.04 -0.00 -0.13 -0.04 1.89 1.68 1gkaA1 ILE 95 HG12 0.11 -0.04 -0.26 -0.04 1.49 1.25 1gkaA1 ILE 95 HG13 -0.05 0.01 -0.08 -0.04 1.21 1.05 1gkaA1 ILE 95 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1gkaA1 ILE 95 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 1gkaA1 ASP 96 H -0.21 0.60 0.24 -0.55 8.40 8.49 1gkaA1 ASP 96 HA 0.03 0.13 0.76 -0.75 4.63 4.80 1gkaA1 ASP 96 HB2 -0.01 -0.03 -0.39 -0.04 2.71 2.23 1gkaA1 ASP 96 HB3 -0.32 0.04 -0.13 -0.04 2.70 2.26 1gkaA1 TYR 97 H 0.25 0.17 -0.01 -0.55 8.29 8.15 1gkaA1 TYR 97 HA -0.03 0.07 0.90 -0.75 4.56 4.75 1gkaA1 TYR 97 HB2 -0.00 -0.01 -0.01 -0.04 3.06 2.99 1gkaA1 TYR 97 HB3 0.00 0.16 -0.08 -0.04 2.98 3.01 1gkaA1 TYR 97 HD2 -0.03 0.02 -0.33 -0.04 7.15 6.77 1gkaA1 TYR 97 HE2 -0.03 0.04 -0.29 -0.04 6.85 6.53 1gkaA1 GLU 98 H 0.07 0.42 0.27 -0.55 8.60 8.81 1gkaA1 GLU 98 HA 0.04 0.05 0.28 -0.75 4.29 3.90 1gkaA1 GLU 98 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1gkaA1 GLU 98 HB3 0.03 -0.00 0.06 -0.04 1.99 2.05 1gkaA1 GLU 98 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1gkaA1 GLU 98 HG3 0.01 -0.03 0.09 -0.04 2.34 2.38 1gkaA1 ASN 99 H 0.00 0.08 0.20 -0.55 8.53 8.27 1gkaA1 ASN 99 HA -0.03 -0.02 0.32 -0.75 4.76 4.28 1gkaA1 ASN 99 HB2 0.01 -0.06 -0.18 -0.04 2.88 2.62 1gkaA1 ASN 99 HB3 0.02 0.14 0.31 -0.04 2.79 3.22 1gkaA1 ASN 99 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 1gkaA1 ASN 99 HD22 0.00 0.04 0.10 -0.04 7.74 7.84 1gkaA1 SER 100 H -0.02 0.07 0.04 -0.55 8.46 8.01 1gkaA1 SER 100 HA -0.11 -0.03 0.29 -0.75 4.49 3.89 1gkaA1 SER 100 HB2 0.07 0.13 -0.03 -0.04 3.95 4.08 1gkaA1 SER 100 HB3 0.07 0.14 -0.12 -0.04 3.93 3.98 1gkaA1 PHE 101 H -0.00 0.15 0.11 -0.55 8.34 8.04 1gkaA1 PHE 101 HA 0.04 0.03 0.55 -0.75 4.62 4.49 1gkaA1 PHE 101 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 1gkaA1 PHE 101 HB3 0.04 0.07 -0.04 -0.04 3.06 3.09 1gkaA1 PHE 101 HD2 0.06 0.02 0.01 -0.04 7.28 7.32 1gkaA1 PHE 101 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1gkaA1 PHE 101 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1gkaA1 ALA 102 H 0.19 0.03 0.10 -0.55 8.40 8.17 1gkaA1 ALA 102 HA 0.05 0.18 0.31 -0.75 4.34 4.12 1gkaA1 ALA 102 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.42 1gkaA1 ALA 103 H -0.01 0.46 0.33 -0.55 8.40 8.63 1gkaA1 ALA 103 HA -0.01 0.18 0.69 -0.75 4.34 4.45 1gkaA1 ALA 103 HB3 -0.06 0.01 0.05 -0.04 1.41 1.38 1gkaA1 PRO 104 HA -0.06 0.17 0.69 -0.51 4.44 4.72 1gkaA1 PRO 104 HB2 -0.62 -0.01 0.01 -0.04 2.28 1.62 1gkaA1 PRO 104 HB3 -0.11 -0.00 0.06 -0.04 2.02 1.92 1gkaA1 PRO 104 HG2 -0.16 -0.06 0.02 -0.04 2.03 1.78 1gkaA1 PRO 104 HG3 -0.13 0.16 0.03 -0.04 2.03 2.05 1gkaA1 PRO 104 HD2 -0.04 0.12 0.17 -0.04 3.68 3.89 1gkaA1 PRO 104 HD3 -0.03 0.13 0.09 -0.04 3.65 3.80 1gkaA1 LEU 105 H -0.17 0.47 0.16 -0.55 8.37 8.28 1gkaA1 LEU 105 HA -0.12 0.18 0.80 -0.75 4.35 4.46 1gkaA1 LEU 105 HB2 -0.07 0.05 -0.31 -0.04 1.64 1.27 1gkaA1 LEU 105 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1gkaA1 LEU 105 HG -0.12 -0.01 -0.42 -0.04 1.64 1.05 1gkaA1 LEU 105 HD13 -0.17 0.00 -0.20 -0.04 0.93 0.52 1gkaA1 LEU 105 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.54 1gkaA1 VAL 106 H -0.10 0.56 0.32 -0.55 8.24 8.48 1gkaA1 VAL 106 HA 0.03 0.06 0.61 -0.75 4.13 4.08 1gkaA1 VAL 106 HB 0.05 0.01 0.16 -0.04 2.12 2.30 1gkaA1 VAL 106 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.59 1gkaA1 VAL 106 HG23 -0.02 0.01 0.01 -0.04 0.95 0.90 1gkaA1 ILE 107 H -0.03 0.20 0.13 -0.55 8.25 8.00 1gkaA1 ILE 107 HA -0.15 0.12 0.76 -0.75 4.18 4.15 1gkaA1 ILE 107 HB -0.17 0.01 0.17 -0.04 1.89 1.86 1gkaA1 ILE 107 HG12 -0.35 -0.02 -0.10 -0.04 1.49 0.98 1gkaA1 ILE 107 HG13 -0.23 0.01 -0.18 -0.04 1.21 0.77 1gkaA1 ILE 107 HG23 -0.27 -0.02 -0.19 -0.04 0.93 0.42 1gkaA1 ILE 107 HD13 -0.58 0.01 -0.07 -0.04 0.88 0.20 1gkaA1 LEU 108 H -0.10 0.47 0.22 -0.55 8.37 8.41 1gkaA1 LEU 108 HA -0.06 0.03 0.38 -0.75 4.35 3.94 1gkaA1 LEU 108 HB2 -0.19 0.11 -0.01 -0.04 1.64 1.51 1gkaA1 LEU 108 HB3 -0.23 -0.03 -0.15 -0.04 1.64 1.19 1gkaA1 LEU 108 HG -0.07 -0.03 -0.07 -0.04 1.64 1.43 1gkaA1 LEU 108 HD13 -0.50 -0.01 -0.16 -0.04 0.93 0.22 1gkaA1 LEU 108 HD23 -0.13 0.00 0.03 -0.04 0.89 0.75 1gkaA1 GLU 109 H -0.14 0.23 -0.08 -0.55 8.60 8.06 1gkaA1 GLU 109 HA -0.08 0.11 0.38 -0.75 4.29 3.94 1gkaA1 GLU 109 HB2 -0.02 0.21 0.12 -0.04 2.09 2.36 1gkaA1 GLU 109 HB3 0.00 -0.12 -0.04 -0.04 1.99 1.79 1gkaA1 GLU 109 HG2 0.11 -0.11 -0.32 -0.04 2.34 1.98 1gkaA1 GLU 109 HG3 0.03 0.05 0.00 -0.04 2.34 2.39 1gkaA1 THR 110 H -0.22 0.45 0.20 -0.55 8.28 8.16 1gkaA1 THR 110 HA -0.66 0.13 0.66 -0.75 4.39 3.77 1gkaA1 THR 110 HB -0.39 -0.00 -0.04 -0.04 4.32 3.84 1gkaA1 THR 110 HG23 -0.88 0.02 -0.17 -0.04 1.22 0.15 1gkaA1 ASP 111 H -0.58 0.33 0.26 -0.55 8.40 7.86 1gkaA1 ASP 111 HA -0.01 0.29 0.89 -0.75 4.63 5.05 1gkaA1 ASP 111 HB2 0.07 0.09 0.20 -0.04 2.71 3.03 1gkaA1 ASP 111 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 1gkaA1 TYR 112 H -0.36 0.08 -0.03 -0.55 8.29 7.43 1gkaA1 TYR 112 HA 0.29 0.09 0.39 -0.75 4.56 4.57 1gkaA1 TYR 112 HB2 0.02 0.11 -0.22 -0.04 3.06 2.93 1gkaA1 TYR 112 HB3 0.05 0.20 0.13 -0.04 2.98 3.31 1gkaA1 TYR 112 HD2 0.11 0.17 -0.37 -0.04 7.15 7.02 1gkaA1 TYR 112 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1gkaA1 SER 113 H 0.04 0.24 -0.64 -0.55 8.46 7.56 1gkaA1 SER 113 HA -0.18 0.36 1.08 -0.75 4.49 5.00 1gkaA1 SER 113 HB2 -0.05 -0.05 0.21 -0.04 3.95 4.01 1gkaA1 SER 113 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.91 1gkaA1 ASN 114 H -0.01 -0.07 -0.06 -0.55 8.53 7.84 1gkaA1 ASN 114 HA -0.10 0.17 0.79 -0.75 4.76 4.86 1gkaA1 ASN 114 HB2 -0.18 -0.04 0.02 -0.04 2.88 2.64 1gkaA1 ASN 114 HB3 -0.99 -0.06 0.04 -0.04 2.79 1.74 1gkaA1 ASN 114 HD21 0.02 -0.03 0.12 -0.04 7.03 7.10 1gkaA1 ASN 114 HD22 -0.07 -0.01 0.50 -0.04 7.74 8.12 1gkaA1 TYR 115 H -0.04 0.11 0.23 -0.55 8.29 8.04 1gkaA1 TYR 115 HA 0.27 0.49 0.87 -0.75 4.56 5.44 1gkaA1 TYR 115 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 1gkaA1 TYR 115 HB3 -0.10 -0.03 -0.21 -0.04 2.98 2.60 1gkaA1 TYR 115 HD2 -0.24 -0.06 -0.16 -0.04 7.15 6.65 1gkaA1 TYR 115 HE2 -0.06 0.07 -0.16 -0.04 6.85 6.66 1gkaA1 ALA 116 H 0.10 0.48 0.28 -0.55 8.40 8.71 1gkaA1 ALA 116 HA -0.41 0.14 0.80 -0.75 4.34 4.12 1gkaA1 ALA 116 HB3 -0.76 0.02 -0.05 -0.04 1.41 0.59 1gkaA1 CYS 117 H -0.12 0.68 0.31 -0.55 8.50 8.83 1gkaA1 CYS 117 HA 0.18 0.17 1.08 -0.75 4.58 5.25 1gkaA1 CYS 117 HB2 -0.10 -0.05 0.15 -0.04 2.97 2.92 1gkaA1 CYS 117 HB3 0.26 0.07 0.12 -0.04 2.97 3.38 1gkaA1 LEU 118 H 0.15 0.35 0.09 -0.55 8.37 8.41 1gkaA1 LEU 118 HA -0.06 0.22 1.01 -0.75 4.35 4.77 1gkaA1 LEU 118 HB2 -0.10 -0.08 -0.02 -0.04 1.64 1.39 1gkaA1 LEU 118 HB3 -0.22 0.10 -0.10 -0.04 1.64 1.38 1gkaA1 LEU 118 HG -0.64 -0.05 -0.29 -0.04 1.64 0.61 1gkaA1 LEU 118 HD13 -1.01 0.02 -0.21 -0.04 0.93 -0.30 1gkaA1 LEU 118 HD23 -0.31 0.03 -0.55 -0.04 0.89 0.02 1gkaA1 TYR 119 H 0.09 0.64 0.33 -0.55 8.29 8.79 1gkaA1 TYR 119 HA 0.20 0.16 0.97 -0.75 4.56 5.14 1gkaA1 TYR 119 HB2 -0.05 -0.01 -0.13 -0.04 3.06 2.83 1gkaA1 TYR 119 HB3 -0.04 -0.03 0.08 -0.04 2.98 2.95 1gkaA1 TYR 119 HD2 0.07 -0.00 -0.04 -0.04 7.15 7.13 1gkaA1 TYR 119 HE2 0.02 0.02 -0.08 -0.04 6.85 6.78 1gkaA1 SER 120 H -0.14 0.44 0.21 -0.55 8.46 8.42 1gkaA1 SER 120 HA -0.31 0.02 0.74 -0.75 4.49 4.18 1gkaA1 SER 120 HB2 -0.07 0.15 0.26 -0.04 3.95 4.26 1gkaA1 SER 120 HB3 0.10 -0.01 0.04 -0.04 3.93 4.01 1gkaA1 CYS 121 H -0.40 0.18 0.14 -0.55 8.50 7.86 1gkaA1 CYS 121 HA -0.20 0.35 1.19 -0.75 4.58 5.17 1gkaA1 CYS 121 HB2 -0.54 -0.09 -0.13 -0.04 2.97 2.18 1gkaA1 CYS 121 HB3 -0.28 -0.04 0.05 -0.04 2.97 2.66 1gkaA1 ILE 122 H -0.13 0.58 0.36 -0.55 8.25 8.51 1gkaA1 ILE 122 HA -0.14 0.16 1.04 -0.75 4.18 4.48 1gkaA1 ILE 122 HB -0.25 0.01 0.10 -0.04 1.89 1.71 1gkaA1 ILE 122 HG12 -0.08 0.01 -0.00 -0.04 1.49 1.38 1gkaA1 ILE 122 HG13 -0.07 -0.06 -0.44 -0.04 1.21 0.60 1gkaA1 ILE 122 HG23 -0.31 0.02 -0.08 -0.04 0.93 0.52 1gkaA1 ILE 122 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1gkaA1 ASP 123 H -0.15 0.11 0.18 -0.55 8.40 7.98 1gkaA1 ASP 123 HA -0.05 0.22 0.98 -0.75 4.63 5.02 1gkaA1 ASP 123 HB2 -0.05 -0.07 0.15 -0.04 2.71 2.70 1gkaA1 ASP 123 HB3 -0.01 0.14 0.05 -0.04 2.70 2.85 1gkaA1 TYR 124 H 0.23 0.72 0.12 -0.55 8.29 8.81 1gkaA1 TYR 124 HA 0.06 0.16 0.91 -0.75 4.56 4.94 1gkaA1 TYR 124 HB2 0.18 0.06 -0.09 -0.04 3.06 3.17 1gkaA1 TYR 124 HB3 0.10 -0.12 0.11 -0.04 2.98 3.03 1gkaA1 TYR 124 HD2 0.14 -0.01 -0.35 -0.04 7.15 6.90 1gkaA1 TYR 124 HE2 0.12 0.01 -0.25 -0.04 6.85 6.68 1gkaA1 ASN 125 H 0.18 0.09 0.11 -0.55 8.53 8.37 1gkaA1 ASN 125 HA -0.03 0.18 0.73 -0.75 4.76 4.89 1gkaA1 ASN 125 HB2 -0.84 -0.02 0.13 -0.04 2.88 2.11 1gkaA1 ASN 125 HB3 -0.23 0.03 0.12 -0.04 2.79 2.67 1gkaA1 ASN 125 HD21 0.06 0.02 0.01 -0.04 7.03 7.09 1gkaA1 ASN 125 HD22 -0.30 -0.00 0.02 -0.04 7.74 7.41 1gkaA1 PHE 126 H -0.42 0.14 0.16 -0.55 8.34 7.67 1gkaA1 PHE 126 HA 0.10 0.02 0.36 -0.75 4.62 4.34 1gkaA1 PHE 126 HB2 0.24 0.22 -0.08 -0.04 3.15 3.49 1gkaA1 PHE 126 HB3 0.23 0.02 0.19 -0.04 3.06 3.46 1gkaA1 PHE 126 HD2 0.05 0.05 -0.10 -0.04 7.28 7.23 1gkaA1 PHE 126 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1gkaA1 PHE 126 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1gkaA1 GLY 127 H 0.11 0.07 -0.45 -0.55 8.43 7.62 1gkaA1 GLY 127 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1gkaA1 GLY 127 HA3 -0.02 0.08 0.44 -0.51 4.01 4.00 1gkaA1 TYR 128 H 0.56 0.29 -0.41 -0.55 8.29 8.18 1gkaA1 TYR 128 HA 0.18 0.23 0.71 -0.75 4.56 4.93 1gkaA1 TYR 128 HB2 0.18 -0.06 -0.05 -0.04 3.06 3.09 1gkaA1 TYR 128 HB3 0.17 -0.02 -0.02 -0.04 2.98 3.07 1gkaA1 TYR 128 HD2 0.12 0.06 -0.35 -0.04 7.15 6.94 1gkaA1 TYR 128 HE2 0.05 0.02 -0.01 -0.04 6.85 6.88 1gkaA1 HIS 129 H 0.55 0.43 0.32 -0.55 8.41 9.17 1gkaA1 HIS 129 HA 0.22 0.03 0.43 -0.75 4.63 4.56 1gkaA1 HIS 129 HB2 0.01 -0.10 0.11 -0.04 3.26 3.25 1gkaA1 HIS 129 HB3 0.07 0.31 -0.05 -0.04 3.20 3.49 1gkaA1 HIS 129 HD2 0.03 -0.15 -0.59 -0.04 6.97 6.21 1gkaA1 HIS 129 HE1 0.02 0.05 -0.21 -0.04 7.75 7.57 1gkaA1 SER 130 H -0.08 0.31 0.22 -0.55 8.46 8.36 1gkaA1 SER 130 HA -0.39 0.12 0.58 -0.75 4.49 4.05 1gkaA1 SER 130 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1gkaA1 SER 130 HB3 0.27 0.20 0.07 -0.04 3.93 4.43 1gkaA1 ASP 131 H -0.45 0.27 0.23 -0.55 8.40 7.90 1gkaA1 ASP 131 HA -0.32 0.29 1.13 -0.75 4.63 4.98 1gkaA1 ASP 131 HB2 0.09 -0.06 -0.05 -0.04 2.71 2.65 1gkaA1 ASP 131 HB3 -0.04 -0.04 -0.05 -0.04 2.70 2.53 1gkaA1 PHE 132 H -0.08 0.55 0.27 -0.55 8.34 8.53 1gkaA1 PHE 132 HA -0.13 0.17 0.76 -0.75 4.62 4.67 1gkaA1 PHE 132 HB2 -0.01 0.02 0.15 -0.04 3.15 3.27 1gkaA1 PHE 132 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.93 1gkaA1 PHE 132 HD2 -0.15 0.13 0.02 -0.04 7.28 7.24 1gkaA1 PHE 132 HE2 -0.25 0.01 -0.02 -0.04 7.38 7.08 1gkaA1 PHE 132 HZ -1.40 -0.06 -0.06 -0.04 7.32 5.76 1gkaA1 SER 133 H -0.11 0.17 0.17 -0.55 8.46 8.15 1gkaA1 SER 133 HA 0.44 0.27 0.90 -0.75 4.49 5.36 1gkaA1 SER 133 HB2 -0.38 -0.06 0.03 -0.04 3.95 3.50 1gkaA1 SER 133 HB3 0.75 0.08 0.16 -0.04 3.93 4.88 1gkaA1 PHE 134 H 0.63 0.60 0.40 -0.55 8.34 9.42 1gkaA1 PHE 134 HA 0.30 0.15 0.79 -0.75 4.62 5.10 1gkaA1 PHE 134 HB2 -0.07 -0.10 -0.04 -0.04 3.15 2.90 1gkaA1 PHE 134 HB3 0.12 -0.03 0.04 -0.04 3.06 3.15 1gkaA1 PHE 134 HD2 0.18 -0.05 -0.34 -0.04 7.28 7.03 1gkaA1 PHE 134 HE2 0.08 0.02 -0.20 -0.04 7.38 7.23 1gkaA1 PHE 134 HZ -0.02 -0.00 -0.16 -0.04 7.32 7.09 1gkaA1 ILE 135 H 0.54 0.38 0.29 -0.55 8.25 8.90 1gkaA1 ILE 135 HA 0.29 0.15 0.97 -0.75 4.18 4.83 1gkaA1 ILE 135 HB 0.42 -0.10 0.19 -0.04 1.89 2.36 1gkaA1 ILE 135 HG12 0.22 0.20 -0.05 -0.04 1.49 1.81 1gkaA1 ILE 135 HG13 -0.05 0.05 -0.25 -0.04 1.21 0.91 1gkaA1 ILE 135 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1gkaA1 ILE 135 HD13 -0.22 -0.02 -0.06 -0.04 0.88 0.54 1gkaA1 PHE 136 H 0.21 0.83 0.40 -0.55 8.34 9.23 1gkaA1 PHE 136 HA 0.21 0.23 1.18 -0.75 4.62 5.49 1gkaA1 PHE 136 HB2 -0.51 -0.04 0.07 -0.04 3.15 2.64 1gkaA1 PHE 136 HB3 -0.08 0.09 -0.10 -0.04 3.06 2.94 1gkaA1 PHE 136 HD2 -0.49 0.02 -0.35 -0.04 7.28 6.43 1gkaA1 PHE 136 HE2 -0.03 -0.00 -0.17 -0.04 7.38 7.14 1gkaA1 PHE 136 HZ -0.09 -0.00 -0.18 -0.04 7.32 7.00 1gkaA1 SER 137 H 0.37 0.80 0.32 -0.55 8.46 9.40 1gkaA1 SER 137 HA 0.31 0.22 1.03 -0.75 4.49 5.30 1gkaA1 SER 137 HB2 0.17 -0.03 -0.01 -0.04 3.95 4.04 1gkaA1 SER 137 HB3 0.26 -0.07 -0.12 -0.04 3.93 3.96 1gkaA1 ARG 138 H 0.08 0.38 0.19 -0.55 8.46 8.56 1gkaA1 ARG 138 HA -0.40 0.21 0.50 -0.75 4.34 3.90 1gkaA1 ARG 138 HB2 -0.13 0.00 -0.03 -0.04 1.90 1.70 1gkaA1 ARG 138 HB3 -0.23 0.04 -0.06 -0.04 1.80 1.51 1gkaA1 ARG 138 HG2 -0.78 -0.16 -0.51 -0.04 1.67 0.18 1gkaA1 ARG 138 HG3 -0.42 -0.04 -0.44 -0.04 1.67 0.72 1gkaA1 ARG 138 HD2 -0.73 -0.04 0.07 -0.04 3.22 2.48 1gkaA1 ARG 138 HD3 -1.70 0.07 -0.01 -0.04 3.22 1.54 1gkaA1 SER 139 H 0.08 0.09 -0.10 -0.55 8.46 7.99 1gkaA1 SER 139 HA 0.05 0.16 0.73 -0.75 4.49 4.67 1gkaA1 SER 139 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1gkaA1 SER 139 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1gkaA1 ALA 140 H -0.80 0.18 0.02 -0.55 8.40 7.25 1gkaA1 ALA 140 HA -0.44 0.03 0.23 -0.75 4.34 3.40 1gkaA1 ALA 140 HB3 -0.32 -0.01 0.01 -0.04 1.41 1.05 1gkaA1 ASN 141 H -0.03 0.04 -0.36 -0.55 8.53 7.63 1gkaA1 ASN 141 HA 0.12 0.16 0.94 -0.75 4.76 5.23 1gkaA1 ASN 141 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.79 1gkaA1 ASN 141 HB3 0.02 -0.04 0.05 -0.04 2.79 2.79 1gkaA1 ASN 141 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.94 1gkaA1 ASN 141 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.64 1gkaA1 LEU 142 H 0.27 0.18 0.15 -0.55 8.37 8.42 1gkaA1 LEU 142 HA 0.09 0.22 1.10 -0.75 4.35 5.01 1gkaA1 LEU 142 HB2 0.03 0.08 -0.03 -0.04 1.64 1.68 1gkaA1 LEU 142 HB3 -0.48 -0.01 0.09 -0.04 1.64 1.20 1gkaA1 LEU 142 HG 0.03 -0.05 -0.16 -0.04 1.64 1.42 1gkaA1 LEU 142 HD13 0.09 -0.00 0.04 -0.04 0.93 1.02 1gkaA1 LEU 142 HD23 -0.53 -0.02 -0.13 -0.04 0.89 0.17 1gkaA1 ALA 143 H 0.13 0.23 0.20 -0.55 8.40 8.41 1gkaA1 ALA 143 HA -0.03 0.11 0.40 -0.75 4.34 4.06 1gkaA1 ALA 143 HB3 -0.14 0.04 0.18 -0.04 1.41 1.45 1gkaA1 ASP 144 H -0.05 0.23 0.22 -0.55 8.40 8.25 1gkaA1 ASP 144 HA -0.11 -0.05 0.33 -0.75 4.63 4.05 1gkaA1 ASP 144 HB2 -0.03 0.02 0.18 -0.04 2.71 2.83 1gkaA1 ASP 144 HB3 -0.04 0.03 0.22 -0.04 2.70 2.87 1gkaA1 GLN 145 H -0.29 0.50 -0.67 -0.55 8.47 7.47 1gkaA1 GLN 145 HA -0.18 0.22 0.77 -0.75 4.36 4.42 1gkaA1 GLN 145 HB2 -0.24 0.06 0.05 -0.04 2.15 1.97 1gkaA1 GLN 145 HB3 -0.28 -0.02 -0.07 -0.04 2.02 1.60 1gkaA1 GLN 145 HG2 -0.97 -0.05 -0.01 -0.04 2.40 1.33 1gkaA1 GLN 145 HG3 -1.12 0.01 -0.34 -0.04 2.39 0.90 1gkaA1 GLN 145 HE21 -0.13 0.04 -0.02 -0.04 6.97 6.82 1gkaA1 GLN 145 HE22 -0.34 -0.03 -0.01 -0.04 7.69 7.27 1gkaA1 TYR 146 H -0.33 0.60 0.33 -0.55 8.29 8.34 1gkaA1 TYR 146 HA -0.43 0.14 0.61 -0.75 4.56 4.13 1gkaA1 TYR 146 HB2 -0.23 0.03 0.12 -0.04 3.06 2.93 1gkaA1 TYR 146 HB3 -0.54 -0.01 -0.05 -0.04 2.98 2.34 1gkaA1 TYR 146 HD2 -0.22 -0.01 0.03 -0.04 7.15 6.91 1gkaA1 TYR 146 HE2 0.00 0.05 0.02 -0.04 6.85 6.88 1gkaA1 VAL 147 H -0.15 0.30 -0.02 -0.55 8.24 7.82 1gkaA1 VAL 147 HA -0.23 0.03 0.28 -0.75 4.13 3.46 1gkaA1 VAL 147 HB -0.17 -0.02 -0.01 -0.04 2.12 1.87 1gkaA1 VAL 147 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.72 1gkaA1 VAL 147 HG23 -0.73 0.01 -0.02 -0.04 0.95 0.17 1gkaA1 LYS 148 H -0.12 0.02 -1.32 -0.55 8.42 6.45 1gkaA1 LYS 148 HA -0.05 0.11 0.58 -0.75 4.32 4.21 1gkaA1 LYS 148 HB2 -0.08 0.13 -0.14 -0.04 1.87 1.73 1gkaA1 LYS 148 HB3 -0.04 0.01 -0.06 -0.04 1.79 1.65 1gkaA1 LYS 148 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.33 1gkaA1 LYS 148 HG3 -0.05 -0.07 -0.18 -0.04 1.46 1.12 1gkaA1 LYS 148 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 1gkaA1 LYS 148 HD3 -0.07 0.32 0.13 -0.04 1.68 2.02 1gkaA1 LYS 148 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1gkaA1 LYS 148 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1gkaA1 LYS 149 H -0.12 0.51 -0.02 -0.55 8.42 8.24 1gkaA1 LYS 149 HA -0.02 0.13 0.55 -0.75 4.32 4.24 1gkaA1 LYS 149 HB2 -0.18 0.03 0.22 -0.04 1.87 1.89 1gkaA1 LYS 149 HB3 -0.12 -0.04 -0.06 -0.04 1.79 1.53 1gkaA1 LYS 149 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 1gkaA1 LYS 149 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1gkaA1 LYS 149 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1gkaA1 LYS 149 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 1gkaA1 LYS 149 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1gkaA1 LYS 149 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1gkaA1 CYS 150 H -0.04 0.36 -0.27 -0.55 8.50 7.99 1gkaA1 CYS 150 HA 0.15 0.12 0.48 -0.75 4.58 4.57 1gkaA1 CYS 150 HB2 0.01 0.07 0.08 -0.04 2.97 3.09 1gkaA1 CYS 150 HB3 0.21 0.04 -0.11 -0.04 2.97 3.07 1gkaA1 GLU 151 H -0.00 0.50 -0.01 -0.55 8.60 8.55 1gkaA1 GLU 151 HA 0.07 -0.01 0.29 -0.75 4.29 3.88 1gkaA1 GLU 151 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 1gkaA1 GLU 151 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1gkaA1 GLU 151 HG2 -0.13 -0.06 0.05 -0.04 2.34 2.16 1gkaA1 GLU 151 HG3 -0.10 0.20 0.13 -0.04 2.34 2.53 1gkaA1 ALA 152 H 0.05 0.07 -1.29 -0.55 8.40 6.68 1gkaA1 ALA 152 HA 0.05 0.06 0.47 -0.75 4.34 4.16 1gkaA1 ALA 152 HB3 0.02 0.08 0.02 -0.04 1.41 1.49 1gkaA1 ALA 153 H 0.08 0.51 -0.10 -0.55 8.40 8.35 1gkaA1 ALA 153 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1gkaA1 ALA 153 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 1gkaA1 PHE 154 H 0.30 0.47 -0.09 -0.55 8.34 8.47 1gkaA1 PHE 154 HA -0.03 0.08 0.47 -0.75 4.62 4.38 1gkaA1 PHE 154 HB2 0.11 0.08 -0.02 -0.04 3.15 3.27 1gkaA1 PHE 154 HB3 0.11 -0.01 -0.05 -0.04 3.06 3.07 1gkaA1 PHE 154 HD2 0.04 0.03 -0.16 -0.04 7.28 7.16 1gkaA1 PHE 154 HE2 0.17 -0.03 0.01 -0.04 7.38 7.48 1gkaA1 PHE 154 HZ 0.32 0.20 0.12 -0.04 7.32 7.92 1gkaA1 LYS 155 H 0.14 0.30 -0.49 -0.55 8.42 7.81 1gkaA1 LYS 155 HA 0.09 0.05 0.45 -0.75 4.32 4.15 1gkaA1 LYS 155 HB2 0.07 0.15 0.15 -0.04 1.87 2.20 1gkaA1 LYS 155 HB3 0.04 -0.00 0.02 -0.04 1.79 1.81 1gkaA1 LYS 155 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 1gkaA1 LYS 155 HG3 0.07 0.06 0.08 -0.04 1.46 1.62 1gkaA1 LYS 155 HD2 0.03 0.02 0.01 -0.04 1.69 1.72 1gkaA1 LYS 155 HD3 0.03 -0.01 0.02 -0.04 1.68 1.69 1gkaA1 LYS 155 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1gkaA1 LYS 155 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1gkaA1 ASN 156 H 0.02 0.24 -0.68 -0.55 8.53 7.56 1gkaA1 ASN 156 HA 0.01 0.13 0.59 -0.75 4.76 4.73 1gkaA1 ASN 156 HB2 -0.00 0.06 0.13 -0.04 2.88 3.02 1gkaA1 ASN 156 HB3 -0.03 0.11 0.05 -0.04 2.79 2.88 1gkaA1 ASN 156 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 1gkaA1 ASN 156 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 1gkaA1 ILE 157 H -0.03 0.24 -0.32 -0.55 8.25 7.60 1gkaA1 ILE 157 HA -0.04 0.21 0.79 -0.75 4.18 4.38 1gkaA1 ILE 157 HB -0.15 -0.06 0.03 -0.04 1.89 1.67 1gkaA1 ILE 157 HG12 -0.20 0.05 0.07 -0.04 1.49 1.37 1gkaA1 ILE 157 HG13 -0.25 -0.01 -0.11 -0.04 1.21 0.80 1gkaA1 ILE 157 HG23 -0.12 0.04 -0.16 -0.04 0.93 0.65 1gkaA1 ILE 157 HD13 -0.78 -0.02 -0.06 -0.04 0.88 -0.03 1gkaA1 ASN 158 H 0.01 0.16 -0.65 -0.55 8.53 7.51 1gkaA1 ASN 158 HA 0.03 0.08 0.21 -0.75 4.76 4.33 1gkaA1 ASN 158 HB2 0.02 0.10 -0.06 -0.04 2.88 2.89 1gkaA1 ASN 158 HB3 0.02 -0.04 0.13 -0.04 2.79 2.86 1gkaA1 ASN 158 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1gkaA1 ASN 158 HD22 0.01 0.01 -0.20 -0.04 7.74 7.52 1gkaA1 VAL 159 H 0.09 0.50 -0.11 -0.55 8.24 8.17 1gkaA1 VAL 159 HA 0.05 0.13 0.58 -0.75 4.13 4.13 1gkaA1 VAL 159 HB 0.25 -0.10 -0.04 -0.04 2.12 2.19 1gkaA1 VAL 159 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 1gkaA1 VAL 159 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 1gkaA1 ASP 160 H 0.01 0.22 0.09 -0.55 8.40 8.18 1gkaA1 ASP 160 HA 0.04 0.08 0.42 -0.75 4.63 4.41 1gkaA1 ASP 160 HB2 0.02 0.11 0.13 -0.04 2.71 2.92 1gkaA1 ASP 160 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.84 1gkaA1 THR 161 H 0.08 0.35 0.27 -0.55 8.28 8.44 1gkaA1 THR 161 HA 0.27 0.02 0.22 -0.75 4.39 4.14 1gkaA1 THR 161 HB 0.08 0.03 -0.12 -0.04 4.32 4.27 1gkaA1 THR 161 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1gkaA1 THR 162 H 0.06 0.07 -0.39 -0.55 8.28 7.47 1gkaA1 THR 162 HA 0.07 0.04 0.32 -0.75 4.39 4.07 1gkaA1 THR 162 HB 0.03 0.02 0.09 -0.04 4.32 4.42 1gkaA1 THR 162 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 1gkaA1 ARG 163 H 0.02 0.52 -0.58 -0.55 8.46 7.87 1gkaA1 ARG 163 HA -0.03 0.10 0.54 -0.75 4.34 4.20 1gkaA1 ARG 163 HB2 -0.12 0.38 0.12 -0.04 1.90 2.23 1gkaA1 ARG 163 HB3 -0.26 -0.13 -0.05 -0.04 1.80 1.32 1gkaA1 ARG 163 HG2 -0.07 -0.03 0.08 -0.04 1.67 1.61 1gkaA1 ARG 163 HG3 -0.04 -0.02 0.00 -0.04 1.67 1.57 1gkaA1 ARG 163 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 1gkaA1 ARG 163 HD3 -0.07 -0.05 0.05 -0.04 3.22 3.11 1gkaA1 PHE 164 H 0.29 0.42 -0.15 -0.55 8.34 8.34 1gkaA1 PHE 164 HA -0.06 0.06 0.09 -0.75 4.62 3.96 1gkaA1 PHE 164 HB2 -0.03 0.08 -0.09 -0.04 3.15 3.07 1gkaA1 PHE 164 HB3 -0.02 -0.13 -0.21 -0.04 3.06 2.66 1gkaA1 PHE 164 HD2 -0.09 0.16 -0.25 -0.04 7.28 7.07 1gkaA1 PHE 164 HE2 -0.37 -0.01 -0.24 -0.04 7.38 6.72 1gkaA1 PHE 164 HZ -2.51 -0.00 -0.12 -0.04 7.32 4.65 1gkaA1 VAL 165 H 0.17 0.08 -0.02 -0.55 8.24 7.91 1gkaA1 VAL 165 HA 0.04 0.11 0.74 -0.75 4.13 4.26 1gkaA1 VAL 165 HB 0.03 0.06 0.06 -0.04 2.12 2.23 1gkaA1 VAL 165 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1gkaA1 VAL 165 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 1gkaA1 LYS 166 H -0.05 0.10 0.10 -0.55 8.42 8.01 1gkaA1 LYS 166 HA -0.35 0.06 0.62 -0.75 4.32 3.89 1gkaA1 LYS 166 HB2 -0.13 -0.07 0.19 -0.04 1.87 1.82 1gkaA1 LYS 166 HB3 -0.30 0.19 0.18 -0.04 1.79 1.83 1gkaA1 LYS 166 HG2 -0.71 0.00 0.11 -0.04 1.46 0.82 1gkaA1 LYS 166 HG3 -0.12 -0.05 0.10 -0.04 1.46 1.34 1gkaA1 LYS 166 HD2 -0.06 -0.02 0.07 -0.04 1.69 1.64 1gkaA1 LYS 166 HD3 -0.17 0.06 0.11 -0.04 1.68 1.63 1gkaA1 LYS 166 HE2 0.08 -0.02 0.06 -0.04 2.99 3.07 1gkaA1 LYS 166 HE3 0.26 -0.02 0.07 -0.04 2.99 3.25 1gkaA1 THR 167 H -0.15 0.26 0.20 -0.55 8.28 8.04 1gkaA1 THR 167 HA -0.03 0.19 0.77 -0.75 4.39 4.56 1gkaA1 THR 167 HB 0.01 -0.16 0.11 -0.04 4.32 4.24 1gkaA1 THR 167 HG23 0.03 0.04 0.05 -0.04 1.22 1.29 1gkaA1 VAL 168 H -0.03 0.19 0.25 -0.55 8.24 8.11 1gkaA1 VAL 168 HA -0.04 0.28 1.18 -0.75 4.13 4.79 1gkaA1 VAL 168 HB -0.04 0.06 0.15 -0.04 2.12 2.25 1gkaA1 VAL 168 HG13 -0.03 -0.05 -0.04 -0.04 0.97 0.81 1gkaA1 VAL 168 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.87 1gkaA1 GLN 169 H -0.01 0.37 0.27 -0.55 8.47 8.56 1gkaA1 GLN 169 HA 0.11 0.07 0.97 -0.75 4.36 4.75 1gkaA1 GLN 169 HB2 0.05 0.18 0.16 -0.04 2.15 2.50 1gkaA1 GLN 169 HB3 0.07 -0.11 0.11 -0.04 2.02 2.05 1gkaA1 GLN 169 HG2 0.09 0.09 -0.12 -0.04 2.40 2.43 1gkaA1 GLN 169 HG3 0.15 0.02 -0.05 -0.04 2.39 2.47 1gkaA1 GLN 169 HE21 0.18 -0.02 -0.16 -0.04 6.97 6.93 1gkaA1 GLN 169 HE22 0.16 0.14 0.10 -0.04 7.69 8.04 1gkaA1 GLY 170 H -0.01 0.22 0.19 -0.55 8.43 8.29 1gkaA1 GLY 170 HA2 -0.04 0.10 0.25 -0.51 4.01 3.81 1gkaA1 GLY 170 HA3 -0.06 0.09 0.60 -0.51 4.01 4.12 1gkaA1 SER 171 H -0.07 0.19 0.17 -0.55 8.46 8.20 1gkaA1 SER 171 HA -0.10 0.11 0.47 -0.75 4.49 4.22 1gkaA1 SER 171 HB2 -0.05 0.08 -0.02 -0.04 3.95 3.92 1gkaA1 SER 171 HB3 -0.04 0.03 0.11 -0.04 3.93 3.98 1gkaA1 SER 172 H -0.10 -0.04 -0.13 -0.55 8.46 7.64 1gkaA1 SER 172 HA -0.08 0.08 0.32 -0.75 4.49 4.06 1gkaA1 SER 172 HB2 -0.09 0.05 -0.11 -0.04 3.95 3.76 1gkaA1 SER 172 HB3 -0.06 0.06 0.01 -0.04 3.93 3.90 1gkaA1 CYS 173 H -0.23 -0.08 -0.30 -0.55 8.50 7.34 1gkaA1 CYS 173 HA -0.17 0.10 0.33 -0.75 4.58 4.09 1gkaA1 CYS 173 HB2 -0.94 0.39 0.15 -0.04 2.97 2.52 1gkaA1 CYS 173 HB3 -0.96 -0.04 0.04 -0.04 2.97 1.97 1gkaA1 PRO 174 HA -0.06 0.22 0.62 -0.51 4.44 4.71 1gkaA1 PRO 174 HB2 0.01 -0.08 0.21 -0.04 2.28 2.38 1gkaA1 PRO 174 HB3 -0.02 0.11 0.12 -0.04 2.02 2.18 1gkaA1 PRO 174 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1gkaA1 PRO 174 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 1gkaA1 PRO 174 HD2 -0.05 0.05 0.14 -0.04 3.68 3.78 1gkaA1 PRO 174 HD3 -0.06 0.24 0.07 -0.04 3.65 3.86 1gkaA1 TYR 175 H -0.30 0.35 -0.63 -0.55 8.29 7.16 1gkaA1 TYR 175 HA 0.06 0.06 0.26 -0.75 4.56 4.19 1gkaA1 TYR 175 HB2 0.04 -0.02 0.12 -0.04 3.06 3.16 1gkaA1 TYR 175 HB3 0.09 0.03 0.00 -0.04 2.98 3.06 1gkaA1 TYR 175 HD2 0.05 -0.00 0.01 -0.04 7.15 7.17 1gkaA1 TYR 175 HE2 -0.05 -0.02 0.04 -0.04 6.85 6.78 1gkaA1 ASP 176 H 0.13 0.15 -0.16 -0.55 8.40 7.97 1gkaA1 ASP 176 HA 0.08 0.03 0.26 -0.75 4.63 4.24 1gkaA1 ASP 176 HB2 0.03 0.02 0.01 -0.04 2.71 2.73 1gkaA1 ASP 176 HB3 0.04 0.03 0.04 -0.04 2.70 2.76 1gkaA1 THR 177 H 0.05 0.63 -0.28 -0.55 8.28 8.14 1gkaA1 THR 177 HA 0.03 0.06 0.45 -0.75 4.39 4.17 1gkaA1 THR 177 HB 0.03 0.02 0.07 -0.04 4.32 4.40 1gkaA1 THR 177 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 1gkaA1 GLN 178 H 0.08 0.39 0.02 -0.55 8.47 8.42 1gkaA1 GLN 178 HA 0.04 0.26 0.41 -0.75 4.36 4.31 1gkaA1 GLN 178 HB2 0.10 0.04 0.09 -0.04 2.15 2.35 1gkaA1 GLN 178 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 1gkaA1 GLN 178 HG2 0.07 -0.00 -0.03 -0.04 2.40 2.40 1gkaA1 GLN 178 HG3 0.11 0.09 -0.18 -0.04 2.39 2.36 1gkaA1 GLN 178 HE21 0.38 0.10 0.00 -0.04 6.97 7.42 1gkaA1 GLN 178 HE22 0.18 -0.17 -0.35 -0.04 7.69 7.31 1gkaA1 LYS 179 H 0.06 0.53 -0.16 -0.55 8.42 8.30 1gkaA1 LYS 179 HA 0.01 0.01 0.25 -0.75 4.32 3.84 1gkaA1 LYS 179 HB2 0.03 0.15 -0.05 -0.04 1.87 1.97 1gkaA1 LYS 179 HB3 0.01 -0.03 0.09 -0.04 1.79 1.81 1gkaA1 LYS 179 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 1gkaA1 LYS 179 HG3 0.06 0.09 -0.16 -0.04 1.46 1.41 1gkaA1 LYS 179 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1gkaA1 LYS 179 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 1gkaA1 LYS 179 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1gkaA1 LYS 179 HE3 0.05 -0.07 -0.10 -0.04 2.99 2.83 1gkaA1 THR 180 H 0.03 0.34 -0.95 -0.55 8.28 7.14 1gkaA1 THR 180 HA 0.01 0.13 0.86 -0.75 4.39 4.64 1gkaA1 THR 180 HB 0.01 -0.09 0.13 -0.04 4.32 4.33 1gkaA1 THR 180 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1gkaA1 VAL 181 H 0.02 0.68 0.06 -0.55 8.24 8.45 1gkaA1 VAL 181 HA 0.02 0.06 0.16 -0.75 4.13 3.61 1gkaA1 VAL 181 HB 0.01 0.51 0.79 -0.04 2.12 3.39 1gkaA1 VAL 181 HG13 0.02 -0.03 0.05 -0.04 0.97 0.96 1gkaA1 VAL 181 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74